Chemical Properties of cis-Thujopsene (CAS 470-40-6)

InChI

InChI=1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3/t12?,14-,15?/m0/s1

InChI Key

WXQGPFZDVCRBME-BLZCZZARSA-N

Formula

C15H24

SMILES

CC1=CCC2(C)CCCC(C)(C)C23CC13

Molecular Weight¹

204.35

CAS

470-40-6

Other Names

• Thujopsene
• Cyclopropa[d]naphthalene, 1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethyl-, [1aS-(1a«alpha»,4a«beta»,8aR*)]-
• Cyclopropa[d]naphthalene, 1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethyl-, (1aS,4aS,8aS)-(-)-
• Sesquichamene
• Thujopsen
• Widdrene
• cis-(-)-Thujopsene
• (Z)-Thujopsene
• [1aS-(1a«alpha»,4a«beta»,8aR*)]-1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethylcyclopropa[d]naphthalene

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	7.82	kJ/mol	Joback Calculated Property
logPoct/wat	4.559		Crippen Calculated Property
McVol	185.330	ml/mol	McGowan Calculated Property
Inp	[1410.00; 1456.00]
Inp	1446.80		NIST
Inp	1430.50		NIST
Inp	1431.00		NIST
Inp	1429.00		NIST
Inp	1429.00		NIST
Inp	1429.00		NIST
Inp	1429.00		NIST
Inp	1429.00		NIST
Inp	1430.00		NIST
Inp	1424.00		NIST
Inp	1435.00		NIST
Inp	1431.00		NIST
Inp	1449.00		NIST
Inp	1426.00		NIST
Inp	1431.00		NIST
Inp	1426.00		NIST
Inp	1426.00		NIST
Inp	1428.00		NIST
Inp	1441.50		NIST
Inp	Outlier 1456.00		NIST
Inp	1431.00		NIST
Inp	1441.00		NIST
Inp	Outlier 1410.00		NIST
Inp	1431.00		NIST
Inp	1445.00		NIST
Inp	1433.00		NIST
Inp	1429.00		NIST
Inp	1429.00		NIST
Inp	1426.00		NIST
Inp	1416.00		NIST
Inp	1428.00		NIST
Inp	1432.00		NIST
Inp	1435.00		NIST
Inp	1426.00		NIST
Inp	1428.00		NIST
Inp	1441.00		NIST
Inp	1427.00		NIST
Inp	1426.00		NIST
Inp	1438.00		NIST
Inp	1440.00		NIST
Inp	1424.00		NIST
Inp	1441.00		NIST
Inp	1430.00		NIST
Inp	1425.00		NIST
Inp	1425.00		NIST
Inp	1425.00		NIST
Inp	1431.00		NIST
Inp	1425.00		NIST
Inp	1441.00		NIST
Inp	1431.00		NIST
Inp	1450.00		NIST
Inp	1450.00		NIST
Inp	1421.00		NIST
Inp	1435.00		NIST
Inp	1435.00		NIST
Inp	Outlier 1451.00		NIST
Inp	1431.00		NIST
Inp	1450.00		NIST
Inp	1430.00		NIST
Inp	1426.00		NIST
Ip	[1606.00; 1684.00]
Ip	1643.00		NIST
Ip	Outlier 1684.00		NIST
Ip	1618.00		NIST
Ip	1620.00		NIST
Ip	1628.00		NIST
Ip	1609.00		NIST
Ip	1606.00		NIST
Ip	1606.00		NIST
Ip	1626.00		NIST
Ip	1626.00		NIST
Ip	1625.00		NIST
Ip	1644.00		NIST
Ip	1645.00		NIST
Ip	1660.00		NIST
Ip	1644.00		NIST
Ip	1645.00		NIST
Ip	1660.00		NIST
Ip	1643.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[230.13; 730.27]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-2.93670e+02
Coefficient B			2.59608e+00
Coefficient C			-2.82264e-03
Coefficient D			1.25050e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	230.13	J/mol×K	273.00	Calculated Property
Cp,gas	326.86	J/mol×K	353.78	Calculated Property
Cp,gas	404.06	J/mol×K	434.56	Calculated Property
Cp,gas	465.71	J/mol×K	515.33	Calculated Property
Cp,gas	515.75	J/mol×K	596.11	Calculated Property
Cp,gas	558.14	J/mol×K	676.89	Calculated Property
Cp,gas	596.83	J/mol×K	757.67	Calculated Property
Cp,gas	635.78	J/mol×K	838.44	Calculated Property
Cp,gas	678.94	J/mol×K	919.22	Calculated Property
Cp,gas	730.27	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to cis-Thujopsene.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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